Institution name and department

Universität Innsbruck, Institut für Ionenphysik und Angewandte Physik

Position held


Group leader (tenure track)



Technikerstraße 25

A-6020 Innsbruck, Austria



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Key words (up to 5)


·     Ab initio calculations

·     Molecular dynamics


·     Multireference methods

·     Reaction profiles





Areas of Research/Expertise 

I am working in the field of quantum chemistry, modeling (mechano)chemical reactions with special focus on photochemistry. For example, I calculate the force that is needed to break a bond in the molecule within single-molecule experiments. Reactions during which chemical bonds break require special treatment as the arising conformations might have challenging electronic structure. Transition metals might be also included in the molecules, making their modeling even more complex. To get as close to the experiment as possible, I use both time-independent and time-dependent calculations (molecular dynamics).

5 Most representative publications related to mechanochemistry 

1. M. S. Sammon, M. Ončák, M. K. Beyer: Theoretical simulation of the infrared signature of mechanically stressed polymer solids. Beilstein J. Org. Chem. 13, 1710-1716 (2017). DOI: 10.3762/bjoc.13.165

5 Most representative publications non-related to Mechanochemistry 

1.     E. Barwa, M. Ončák, T. F. Pascher, A. Herburger, C. van der Linde, M. K. Beyer: Infrared Multiple Photon Dissociation Spectroscopy of Hydrated Cobalt Anions Doped with Carbon Dioxide CoCO2(H2O)n, n = 1−10, in the C-O stretch region. Chem. Eur. J. in print. DOI: 10.1002/chem.201904182

2.     L. Kranabetter, N. K. Bersenkowitsch, P. Martini, M. Gatchell, M. Kuhn, F. Laimer, A. Schiller, M. K. Beyer, M. Ončák, Paul Scheier: Considerable Matrix Shift in the Electronic Transitions of Helium-Solvated Cesium Dimer Cation Cs2Hen+. Phys. Chem. Chem. Phys. 21, 25362-25368 (2019). DOI: 10.1039/c9cp04790e

3.     Gámez, F., Pysanenko, A., Fárník, M., Ončák, M. Ionization of Carboxylic Acid Clusters in the Gas Phase and on Free ArN and (H2O)N Nanoparticles: Valeric Acid as a Model for Small Carboxylic Acids Phys. Chem. Chem. Phys., 2019, 21, 19201, DOI: 10.1039/C9CP03279G

4.     M. Ončák, T. Taxer, E. Barwa, C. van der Linde, M. K. Beyer: Photochemistry and Spectroscopy of Small Hydrated Magnesium Clusters Mg+(H2O)n, n = 1–5. J. Chem. Phys. 149, 044309 (2018). DOI: 10.1063/1.5037401

5.     N. K. Bersenkowitsch, M. Ončák, C. van der Linde, A. Herburger, M. K. Beyer: Photochemistry of glyoxylate embedded in sodium chloride clusters, a laboratory model for tropospheric sea-salt aerosols. Phys. Chem. Chem. Phys. 20, 8143-8151 (2018). DOI: 10.1039/c8cp00399h

Orcid ID/ Google Scholar/ Researchgate/ Scopus profiles

Orcid ID


Google Scholar




Scopus profiles


Twitter/ Linkedin/ Instagram accounts





Instagram accounts


Primary focus in mechanochemical research 

·       Quantum chemical modeling of mechanochemical reactions


Contact Info

  • Université de Montpellier & Institut Charles Gerhardt de Montpellier (UMR 5253)
    c/o 8, Rue de l’Ecole Normale
    34296 Montpellier, Cedex 5 (France)

  • +33 (0)4 67 14 43 10
  • This email address is being protected from spambots. You need JavaScript enabled to view it.

COST Overview


EU COST is supported by the EU Framework Programme Horizon 2020.



COST Action CA18112